S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine

C13H18BrNO2S — CID 167090366

IUPACS-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine
SMILESCC(OC1CCCCO1)c1cc(SN)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9(17-13-4-2-3-7-16-13)11-8-10(18-15)5-6-12(11)14/h5-6,8-9,13H,2-4,7,15H2,1H3
InChIKeyNUEKXUHZIYJMLC-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.02
Rot. Bonds4

About S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine

S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine (PubChem CID 167090366) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine
PubChem CID167090366
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameS-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine
SMILESCC(OC1CCCCO1)c1cc(SN)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9(17-13-4-2-3-7-16-13)11-8-10(18-15)5-6-12(11)14/h5-6,8-9,13H,2-4,7,15H2,1H3
InChIKeyNUEKXUHZIYJMLC-UHFFFAOYSA-N
XLogP4.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-(2-bromophenyl)ethoxy]oxane
CID 59069780
2-[1-(4-bromophenyl)sulfanylethoxy]oxane
CID 66808615
2-[(1R)-1-(3-chlorophenyl)ethoxy]oxane
CID 173259383
2-[1-(2-bromophenyl)prop-2-enoxy]oxane
CID 19102222
2-[5-[1-(oxan-2-yloxy)ethyl]-1,2-oxazol-3-yl]propan-2-ol
CID 10355007
2-[1-(oxan-2-yloxy)ethyl]-1H-imidazole
CID 166757522
methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
CID 90411718
1-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propan-1-one
CID 16662814
1-(2,5-difluorophenyl)-2-[(2R)-oxan-2-yl]oxypropan-1-one
CID 118421064
6-chloro-2-[1-(oxan-2-yloxy)ethyl]-3H-imidazo[4,5-c]pyridine
CID 129271140
2-butan-2-yloxyoxane
CID 559028
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739

Frequently Asked Questions

What is the IUPAC name of S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine (CID 167090366) is S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine is CC(OC1CCCCO1)c1cc(SN)ccc1Br.
What is the InChIKey of S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine?
The InChIKey is NUEKXUHZIYJMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(17-13-4-2-3-7-16-13)11-8-10(18-15)5-6-12(11)14/h5-6,8-9,13H,2-4,7,15H2,1H3.
What are the key properties of S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine?
S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine has a molecular weight of 332.26 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-bromo-3-[1-(oxan-2-yloxy)ethyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 167090366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).